NP-MRD: Showing NP-Card for 3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate (NP0246905)

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Record Information

Version

2.0

Created at

2022-09-07 08:31:30 UTC

Updated at

2022-09-07 08:31:30 UTC

NP-MRD ID

NP0246905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate

Description

3-({6-[(Deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. 3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate is found in Coryneum modonium. Based on a literature review very few articles have been published on 3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072210312D          

 57 59  0  0  0  0            999 V2000
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 16 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 14 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END


  Mrv1652309072210312D          

 57 59  0  0  0  0            999 V2000
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
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 46 48  1  0  0  0  0
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 16 52  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0246905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CC=CC(=O)OCC1OC(OC2C(CO)OC(C(O)C2OC(=O)C(C)=CC=CCC(O)C(C)CC)C2=C(O)C=C(O)C=C2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O16/c1-5-7-8-9-10-11-12-17-31(47)53-22-30-33(48)34(49)35(50)41(55-30)57-37-29(21-43)54-38(32-25(20-42)18-26(44)19-28(32)46)36(51)39(37)56-40(52)24(4)15-13-14-16-27(45)23(3)6-2/h10-15,17-19,23,27,29-30,33-39,41-46,48-51H,5-9,16,20-22H2,1-4H3

> <INCHI_KEY>
PKHFEGZZONAJBZ-UHFFFAOYSA-N

> <FORMULA>
C41H60O16

> <MOLECULAR_WEIGHT>
808.915

> <EXACT_MASS>
808.388135852

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.16823364310747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate

> <JCHEM_LOGP>
3.690167800666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.335621091793492

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.793819499851457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8988909173898003

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
209.2561000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
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HETATM    4  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
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HETATM    7  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
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HETATM   11  O   UNK     0     -20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
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HETATM   17  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
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HETATM   19  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
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HETATM   41  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   56                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   52                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   23   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   16   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   14   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoic acid	Generator

Chemical Formula

C₄₁H₆₀O₁₆

Average Mass

808.9150 Da

Monoisotopic Mass

808.38814 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC=CC=CC(=O)OCC1OC(OC2C(CO)OC(C(O)C2OC(=O)C(C)=CC=CCC(O)C(C)CC)C2=C(O)C=C(O)C=C2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H60O16/c1-5-7-8-9-10-11-12-17-31(47)53-22-30-33(48)34(49)35(50)41(55-30)57-37-29(21-43)54-38(32-25(20-42)18-26(44)19-28(32)46)36(51)39(37)56-40(52)24(4)15-13-14-16-27(45)23(3)6-2/h10-15,17-19,23,27,29-30,33-39,41-46,48-51H,5-9,16,20-22H2,1-4H3

InChI Key

PKHFEGZZONAJBZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coryneum modonium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
C-glycosyl compound
O-glycosyl compound
Disaccharide
Fatty alcohol
Benzyl alcohol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic alcohol
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73718466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate (NP0246905)

MOL for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

3D MOL for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

3D SDF for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

3D-SDF for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

PDB for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

3D PDB for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

SMILES for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

INCHI for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

Structure for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)

3D Structure for NP0246905 (3-({6-[(deca-2,4-dienoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxy-2,8-dimethyldeca-2,4-dienoate)